Browsing by Author Mateo, Ana
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Jul-2019 | 1Int-cis_bis | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -1423.06036328; Eh | ||||
30-Aug-2019 | 1Int2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -962.123471074; Eh | ||||
30-Aug-2019 | 1Intcis | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -1423.33281938; Eh | ||||
30-Aug-2019 | 1Inttrans | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -1423.34867312; Eh | ||||
20-Aug-2019 | 2Int_trans_bis_2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -1616.49341888; Eh | ||||
17-Jul-2019 | adduct | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1055.84111585; Eh | ||||
30-Aug-2019 | adduct | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -628.027368359; Eh | ||||
20-Sep-2019 | andersontype1 | Mateo, Ana | ADF; 2016 | Geometry optimization | BP86 | TZP | - | ||||
20-Sep-2019 | andersontype1_Prod | Mateo, Ana | ADF; 2016 | Geometry optimization | BP86 | TZP | - | ||||
20-Sep-2019 | andersontype2 | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | ||||
20-Sep-2019 | andersontype2_Prod1 | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | ||||
20-Sep-2019 | andersontype2_Prod2 | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | ||||
30-Aug-2019 | ArBpinCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-311G** GEN | -505.711135843; Eh | ||||
30-Aug-2019 | ArBpinRadical | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-311G(D,P) | -485.836323904; Eh | ||||
30-Aug-2019 | ArF_Reactive | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -331.586073131; Eh | ||||
30-Aug-2019 | ArFCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-311G** GEN | -351.475934382; Eh | ||||
30-Aug-2019 | ArFRadical | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-311G(D,P) | -331.585968529; Eh | ||||
30-Aug-2019 | B2pin2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -508.161166289; Eh | ||||
17-Jul-2019 | BnepBenzene | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -524.948316906; Eh | ||||
20-Sep-2019 | boroncluster | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - |